2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid

C15H22N2O2 — CID 104500472

IUPAC2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1CCCCC1CNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-10-4-2-3-5-11(10)9-17-12-6-7-13(15(18)19)14(16)8-12/h6-8,10-11,17H,2-5,9,16H2,1H3,(H,18,19)
InChIKeyHECGTSZBKDOIRO-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.21
Rot. Bonds4

About 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid

2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid (PubChem CID 104500472) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid
PubChem CID104500472
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1CCCCC1CNc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-10-4-2-3-5-11(10)9-17-12-6-7-13(15(18)19)14(16)8-12/h6-8,10-11,17H,2-5,9,16H2,1H3,(H,18,19)
InChIKeyHECGTSZBKDOIRO-UHFFFAOYSA-N
XLogP3.21
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511718
4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 107420706
2-methyl-4-N-[(2-methylcyclohexyl)methyl]benzene-1,4-diamine
CID 55013391
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178
4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 81303992
1-[2-amino-4-(cyclohexylmethylamino)phenyl]ethanone
CID 104528374
3-[(2-methylcyclohexyl)methylamino]pyridazine-4-carboxylic acid
CID 80517643
3-amino-2-[(2-methylcyclohexyl)methylamino]benzamide
CID 112578623
2,3-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107419155
5-amino-2-[(2-methylcyclopentyl)methylamino]pyridine-3-carboxylic acid
CID 114047478
1-[4-[(2-methylcyclopentyl)methylamino]phenyl]ethanone
CID 107419214
2-[(2-methylcyclohexyl)methylamino]pyridine-3-carboxylic acid
CID 63511863

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
The IUPAC name of 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid (CID 104500472) is 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid is CC1CCCCC1CNc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
The InChIKey is HECGTSZBKDOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-4-2-3-5-11(10)9-17-12-6-7-13(15(18)19)14(16)8-12/h6-8,10-11,17H,2-5,9,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid?
2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 104500472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).